(5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one

C39H51N3O2 — CID 58958960

About (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one

(5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one (PubChem CID 58958960) has the molecular formula C39H51N3O2 and a molecular weight of 593.86 g/mol. Its IUPAC name is (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one
• PubChem CID: 58958960
• Molecular Formula: C39H51N3O2
• Molecular Weight: 593.86 g/mol
• Exact Mass: 593.40
• IUPAC Name: (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one
• SMILES: CCCCCCCCCCCCN1C(=O)/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)O/C1=N\C(C)C
• InChI: InChI=1S/C39H51N3O2/c1-6-7-8-9-10-11-12-13-14-15-28-41-38(43)37(44-39(41)40-30(2)3)29-33-20-26-36(27-21-33)42(34-22-16-31(4)17-23-34)35-24-18-32(5)19-25-35/h16-27,29-30H,6-15,28H2,1-5H3/b37-29+,40-39-
• InChIKey: WLLFPQDXFLHVIC-LYGNPZHVSA-N
• XLogP: 10.66
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.86
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one?

The IUPAC name of (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one (CID 58958960) is (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one.

What is the SMILES notation for (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one?

The canonical SMILES for (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one is CCCCCCCCCCCCN1C(=O)/C(=C\c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)O/C1=N\C(C)C.

What is the InChIKey of (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one?

The InChIKey is WLLFPQDXFLHVIC-LYGNPZHVSA-N. The full InChI is InChI=1S/C39H51N3O2/c1-6-7-8-9-10-11-12-13-14-15-28-41-38(43)37(44-39(41)40-30(2)3)29-33-20-26-36(27-21-33)42(34-22-16-31(4)17-23-34)35-24-18-32(5)19-25-35/h16-27,29-30H,6-15,28H2,1-5H3/b37-29+,40-39-.

What are the key properties of (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one?

(5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one has a molecular weight of 593.86 g/mol, XLogP of 10.66, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-dodecyl-5-[[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methylidene]-2-propan-2-ylimino-1,3-oxazolidin-4-one is sourced from PubChem (CID 58958960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).